Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S)-2-methylbutanoate
O=C(O[C@H]3CCC[C@@H]2\C=C/[C@@H]([C@H](CC[C@H]1OC(=O)C[C@H](O)C1)[C@H]23)C)[C@@H](C)CC
InChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,22-/m0/s1
VXDSGTRNDFHIJB-CGDGMRKMSA-N
CSID:9478912, http://www.chemspider.com/Chemical-Structure.9478912.html (accessed 21:59, Apr 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.46 (Adapted Stein & Brown method) Melting Pt (deg C): 193.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-012 (Modified Grain method) Subcooled liquid VP: 2.08E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.901 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.564E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0678 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7721 (weeks ) Biowin4 (Primary Survey Model) : 3.8688 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6899 Biowin6 (MITI Non-Linear Model): 0.2092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5150 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.77E-008 Pa (2.08E-010 mm Hg) Log Koa (Koawin est ): 12.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 0.817 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9709 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.284 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4008 Log Koc: 3.603 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.693 (BCF = 493.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.138E+006 hours (2.557E+005 days) Half-Life from Model Lake : 6.696E+007 hours (2.79E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0808 0.896 1000 Water 22.1 360 1000 Soil 70.9 720 1000 Sediment 6.93 3.24e+003 0 Persistence Time: 505 hr
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